4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid

C28H25F3N2O4 — CID 67527999

IUPAC4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H25F3N2O4/c1-17(2)23-15-32-33(24-6-4-5-7-26(24)37-28(29,30)31)25(23)16-36-21-12-13-22(18(3)14-21)19-8-10-20(11-9-19)27(34)35/h4-15,17H,16H2,1-3H3,(H,34,35)
InChIKeyGSSJOBHKFDHRLG-UHFFFAOYSA-N
MW510.51 g/mol
LogP7.15
Rot. Bonds8

About 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid

4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid (PubChem CID 67527999) has the molecular formula C28H25F3N2O4 and a molecular weight of 510.51 g/mol. Its IUPAC name is 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid
PubChem CID67527999
Molecular FormulaC28H25F3N2O4
Molecular Weight510.51 g/mol
Exact Mass510.18
IUPAC Name4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H25F3N2O4/c1-17(2)23-15-32-33(24-6-4-5-7-26(24)37-28(29,30)31)25(23)16-36-21-12-13-22(18(3)14-21)19-8-10-20(11-9-19)27(34)35/h4-15,17H,16H2,1-3H3,(H,34,35)
InChIKeyGSSJOBHKFDHRLG-UHFFFAOYSA-N
XLogP7.15
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584
5-(4-Phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 127047008
4-[4-[(4-Phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 165416012
4-[4-[(4-Methoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 168287613
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]oxy-benzoic acid
CID 49772601
3-(4-Isobutylphenyl)-1-(2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 5007963
2-(5-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl benzoate
CID 1211014
(3-{1-[(2-fluoro[1,1'-biphenyl]-4-yl)oxy]ethyl}-1H-pyrazol-1-yl)(4-methylphenyl)methanone
CID 2767753
(4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone
CID 7086004
5-Methoxy-2-(4-pyrazol-1-ylphenyl)benzoicacid
CID 122560857
3-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic Acid
CID 9979406
3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
CID 10049218

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid (CID 67527999) is 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The InChIKey is GSSJOBHKFDHRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O4/c1-17(2)23-15-32-33(24-6-4-5-7-26(24)37-28(29,30)31)25(23)16-36-21-12-13-22(18(3)14-21)19-8-10-20(11-9-19)27(34)35/h4-15,17H,16H2,1-3H3,(H,34,35).
What are the key properties of 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid?
4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid has a molecular weight of 510.51 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 67527999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).